2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol

C21H22FNO — CID 2853822

IUPAC2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C21H22FNO/c1-21(24,13-12-17-8-4-2-5-9-17)18-10-11-20(19(22)16-18)23-14-6-3-7-15-23/h2,4-5,8-11,16,24H,3,6-7,14-15H2,1H3
InChIKeyVWDOKSJOANNYSL-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.08
Rot. Bonds2

About 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol

2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol (PubChem CID 2853822) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol
PubChem CID2853822
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C21H22FNO/c1-21(24,13-12-17-8-4-2-5-9-17)18-10-11-20(19(22)16-18)23-14-6-3-7-15-23/h2,4-5,8-11,16,24H,3,6-7,14-15H2,1H3
InChIKeyVWDOKSJOANNYSL-UHFFFAOYSA-N
XLogP4.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol (CID 2853822) is 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol is CC(O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol?
The InChIKey is VWDOKSJOANNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c1-21(24,13-12-17-8-4-2-5-9-17)18-10-11-20(19(22)16-18)23-14-6-3-7-15-23/h2,4-5,8-11,16,24H,3,6-7,14-15H2,1H3.
What are the key properties of 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol?
2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol has a molecular weight of 323.41 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 2853822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).